N-({2-[3-(2-methoxyacetamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-3-methylpentanamide

• ChemBase编号: 363796
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: n1c(oc(c1CNC(=O)CC(CC)C)C)c1cc(NC(=O)COC)ccc1
• Canonical SMILES: COCC(=O)Nc1cccc(c1)c1nc(c(o1)C)CNC(=O)CC(CC)C
• InChI: InChI=1S/C20H27N3O4/c1-5-13(2)9-18(24)21-11-17-14(3)27-20(23-17)15-7-6-8-16(10-15)22-19(25)12-26-4/h6-8,10,13H,5,9,11-12H2,1-4H3,(H,21,24)(H,22,25)
• InChIKey: CKKGNBBKMLINSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[3-(2-methoxyacetamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-3-methylpentanamide
• IUPAC传统名: N-({2-[3-(2-methoxyacetamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-3-methylpentanamide
• 别名: N-[(2-{3-[(methoxyacetyl)amino]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-3-methylpentanamide

理论计算性质

JChem

• 摩尔折射率: 114.1076 cm^3
• 极化性: 39.868973 Å^3
• 极化表面积: 93.46 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 12.730753
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1058323
• LogD (pH = 7.4): 2.1058347
• Log P: 2.1058369

Provided by Chembridge

• 极化表面积: 93.46 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 2
• Log P: 1.77
• LOG S: -4.73